4-{bis[4-(carbonochloridoyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}benzoyl chloride

• ChemBase ID: 298262
• Molecular Formular: C21H12B3Cl3O6
• Molecular Mass: 499.10838
• Monoisotopic Mass: 497.99786234
• SMILES: B1(c2ccc(cc2)C(=O)Cl)OB(OB(O1)c1ccc(cc1)C(=O)Cl)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)B1OB(OB(O1)c1ccc(cc1)C(=O)Cl)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C21H12B3Cl3O6/c25-19(28)13-1-7-16(8-2-13)22-31-23(17-9-3-14(4-10-17)20(26)29)33-24(32-22)18-11-5-15(6-12-18)21(27)30/h1-12H
• InChIKey: DAARBDKMVTUHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(carbonochloridoyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}benzoyl chloride
• IUPAC Traditional name: 4-{bis[4-(carbonochloridoyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}benzoyl chloride
• Synonyms: 4-Chlorocarbonylphenylboronic anhydride; 4-Boronobenzoyl chloride; 4-Chlorocarbonylbenzeneboronic anhydride; 4-氯羰基苯硼酸酐

Database IDs

• CAS Number: 332154-57-1
• MDL Number: MFCD06801674
• PubChem SID: 180683793
• PubChem CID: 73995434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6178
• LogD (pH = 7.4): 5.6178
• Log P: 5.6178
• Molar Refractivity: 149.1117 cm^3
• Polarizability: 49.03441 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: tech. 90%